5-butyl-3-(2-ethoxyethoxymethyl)-4-oxothieno[3,2-c]quinoline-2-carboxamide

C21H26N2O4S — CID 91136217

IUPAC5-butyl-3-(2-ethoxyethoxymethyl)-4-oxothieno[3,2-c]quinoline-2-carboxamide
SMILESCCCCn1c(=O)c2c(COCCOCC)c(C(N)=O)sc2c2ccccc21
InChIInChI=1S/C21H26N2O4S/c1-3-5-10-23-16-9-7-6-8-14(16)18-17(21(23)25)15(19(28-18)20(22)24)13-27-12-11-26-4-2/h6-9H,3-5,10-13H2,1-2H3,(H2,22,24)
InChIKeyRNKLIAUWJRMBOX-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.67
Rot. Bonds10

About 5-butyl-3-(2-ethoxyethoxymethyl)-4-oxothieno[3,2-c]quinoline-2-carboxamide

5-butyl-3-(2-ethoxyethoxymethyl)-4-oxothieno[3,2-c]quinoline-2-carboxamide (PubChem CID 91136217) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-butyl-3-(2-ethoxyethoxymethyl)-4-oxothieno[3,2-c]quinoline-2-carboxamide.

Molecular Properties

Compound Name5-butyl-3-(2-ethoxyethoxymethyl)-4-oxothieno[3,2-c]quinoline-2-carboxamide
PubChem CID91136217
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name5-butyl-3-(2-ethoxyethoxymethyl)-4-oxothieno[3,2-c]quinoline-2-carboxamide
SMILESCCCCn1c(=O)c2c(COCCOCC)c(C(N)=O)sc2c2ccccc21
InChIInChI=1S/C21H26N2O4S/c1-3-5-10-23-16-9-7-6-8-14(16)18-17(21(23)25)15(19(28-18)20(22)24)13-27-12-11-26-4-2/h6-9H,3-5,10-13H2,1-2H3,(H2,22,24)
InChIKeyRNKLIAUWJRMBOX-UHFFFAOYSA-N
XLogP3.67
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylic acid
CID 58092870
5-butyl-3-methoxy-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid
CID 66893373
ethyl 3-hydroxy-5-[(1-methyl-2,5-dihydroazepin-7-yl)methyl]-4-oxothieno[3,2-c]quinoline-2-carboxylate
CID 143856722
1-butyl-3-chloro-4-hydroxyquinolin-2-one
CID 54705930
5-butylbenzo[k]phenanthridin-6-one
CID 46885584
10-butyl-1,3,4-trifluoro-9-oxoacridine-2-carboxamide
CID 42623047
N-ethyl-3-methoxy-N-methyl-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide
CID 70809892
N-[2-(diethylamino)ethyl]-3-(methoxymethyl)-4-oxo-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide
CID 123471951
2-(4-butyl-2,3-dioxoquinoxalin-1-yl)-N-methylacetamide
CID 46786280
9-docosylcarbazole
CID 10528568
9-hexadecylcarbazole
CID 4166588
2-N,5-N-bis[(Z)-(9-dodecylcarbazol-3-yl)methylideneamino]-3,4-diheptoxythiophene-2,5-dicarboxamide
CID 44517360

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(2-ethoxyethoxymethyl)-4-oxothieno[3,2-c]quinoline-2-carboxamide?
The IUPAC name of 5-butyl-3-(2-ethoxyethoxymethyl)-4-oxothieno[3,2-c]quinoline-2-carboxamide (CID 91136217) is 5-butyl-3-(2-ethoxyethoxymethyl)-4-oxothieno[3,2-c]quinoline-2-carboxamide.
What is the SMILES notation for 5-butyl-3-(2-ethoxyethoxymethyl)-4-oxothieno[3,2-c]quinoline-2-carboxamide?
The canonical SMILES for 5-butyl-3-(2-ethoxyethoxymethyl)-4-oxothieno[3,2-c]quinoline-2-carboxamide is CCCCn1c(=O)c2c(COCCOCC)c(C(N)=O)sc2c2ccccc21.
What is the InChIKey of 5-butyl-3-(2-ethoxyethoxymethyl)-4-oxothieno[3,2-c]quinoline-2-carboxamide?
The InChIKey is RNKLIAUWJRMBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-3-5-10-23-16-9-7-6-8-14(16)18-17(21(23)25)15(19(28-18)20(22)24)13-27-12-11-26-4-2/h6-9H,3-5,10-13H2,1-2H3,(H2,22,24).
What are the key properties of 5-butyl-3-(2-ethoxyethoxymethyl)-4-oxothieno[3,2-c]quinoline-2-carboxamide?
5-butyl-3-(2-ethoxyethoxymethyl)-4-oxothieno[3,2-c]quinoline-2-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(2-ethoxyethoxymethyl)-4-oxothieno[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 91136217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).